Crystallography Open Database

Information card for entry 1548716

Preview

Coordinates	1548716.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H18 O
Calculated formula	C18 H18 O
SMILES	O=C1[C@H](CCC[C@H]1c1ccccc1)c1ccccc1
Title of publication	A Synergistic Combinatorial and Chiroptical Study of Peptide Catalysts for Asymmetric Baeyer-Villiger Oxidation
Authors of publication	Michael W. Giuliano; Chung-Yon Lin; David K. Romney; Scott J. Miller; Eric V. Anslyn
Journal of publication	Advanced Synthesis & Catalysis
Year of publication	2015
Journal volume	357
Pages of publication	2301 - 2309
a	18.2502 ± 0.0013 Å
b	5.8703 ± 0.0001 Å
c	25.807 ± 0.003 Å
α	90°
β	100.988 ± 0.008°
γ	90°
Cell volume	2714.1 ± 0.4 Å³
Ambient diffraction temperature	93 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.063
Residual factor for significantly intense reflections	0.0586
Weighted residual factors for significantly intense reflections	0.1627
Weighted residual factors for all reflections included in the refinement	0.1721
Goodness-of-fit parameter for all reflections included in the refinement	1.099
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
205360 (current)	2018-01-18	cif/ Updating files of 1548716 Original log message: Some atomic coordinates corrected	1548716.cif
205359	2018-01-18	cif/ Adding structures of 1548716 via cif-deposit CGI script.	1548716.cif